Detailed information for compound 1748536

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1346.57 | Formula: C63H87N13O16S2
  • H donors: 16 H acceptors: 16 LogP: -3.52 Rotable bonds: 47
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CS)Cc1ccc(cc1)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CCC(=O)O)N)C)CS)Cc1ccccc1
  • InChi: 1S/C63H87N13O16S2/c1-33(2)51(63(91)92)74-60(88)48(32-94)73-57(85)45(28-37-19-21-39(78)22-20-37)69-55(83)43(17-10-11-25-64)68-58(86)46(29-38-30-66-42-16-9-8-15-40(38)42)71-56(84)44(27-36-13-6-5-7-14-36)70-59(87)47(31-93)72-53(81)34(3)67-61(89)49-18-12-26-76(49)62(90)52(35(4)77)75-54(82)41(65)23-24-50(79)80/h5-9,13-16,19-22,30,33-35,41,43-49,51-52,66,77-78,93-94H,10-12,17-18,23-29,31-32,64-65H2,1-4H3,(H,67,89)(H,68,86)(H,69,83)(H,70,87)(H,71,84)(H,72,81)(H,73,85)(H,74,88)(H,75,82)(H,79,80)(H,91,92)/t34-,35+,41-,43-,44-,45-,46-,47-,48-,49+,51-,52-/m0/s1
  • InChiKey: HTZXIIHTBWAEBG-TWIBFZGXSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens urotensin 2 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans DNA gyrase subunit B 0.2447 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0216 0.0772 0.3221
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.1412 0.5716 1
Plasmodium falciparum DNA gyrase subunit B 0.2447 1 1
Giardia lamblia DNA topoisomerase III 0.0179 0.0618 0.2228
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.0179 0.0618 0.1897
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0079 0.0202 0.0842
Trypanosoma brucei DNA topoisomerase ii 0.1412 0.5716 1
Brugia malayi Probable DNA topoisomerase II 0.0609 0.2395 1
Plasmodium vivax DNA gyrase subunit A, putative 0.022 0.0786 0.0597
Loa Loa (eye worm) endoplasmin 0.0079 0.0202 0.0842
Schistosoma mansoni heat shock protein 0.0079 0.0202 0.0842
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0609 0.2395 1
Giardia lamblia DNA topoisomerase II 0.053 0.207 1
Loa Loa (eye worm) hypothetical protein 0.0407 0.1559 0.6509
Plasmodium vivax DNA gyrase subunit B, putative 0.2447 1 1
Echinococcus multilocularis leucine rich repeat serine:threonine protein 0.0251 0.0915 0.382
Trypanosoma brucei DNA topoisomerase IA, putative 0.0179 0.0618 0.0755
Plasmodium vivax DNA topoisomerase 3, putative 0.0179 0.0618 0.0425
Entamoeba histolytica DNA topoisomerase III, putative 0.0179 0.0618 0.1897
Brugia malayi Nuclear hormone receptor-like 1 0.0383 0.1461 0.6101
Echinococcus multilocularis heat shock protein 90 0.0079 0.0202 0.0842
Schistosoma mansoni hypothetical protein 0.0187 0.0648 0.2704
Loa Loa (eye worm) DNA topoisomerase III 0.0179 0.0618 0.2579
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0179 0.0618 0.0768
Trypanosoma brucei DNA topoisomerase II beta, putative 0.043 0.1653 0.2633
Loa Loa (eye worm) hypothetical protein 0.0407 0.1559 0.6509
Trichomonas vaginalis DNA topoisomerase II, putative 0.0609 0.2395 1
Echinococcus granulosus DNA topoisomerase 3 alpha 0.0179 0.0618 0.2579
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.2447 1 1
Schistosoma mansoni endoplasmin 0.0079 0.0202 0.0842
Brugia malayi DNA topoisomerase III 0.0179 0.0618 0.2579
Loa Loa (eye worm) TKL/LRRK protein kinase 0.0251 0.0915 0.382
Plasmodium vivax DNA topoisomerase II, putative 0.0609 0.2395 0.2239
Trypanosoma brucei DNA topoisomerase III, putative 0.0179 0.0618 0.0755
Echinococcus granulosus DNA topoisomerase 3 beta 1 0.0179 0.0618 0.2579
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0369 0.1403 0.5857
Brugia malayi GRF zinc finger family protein 0.0179 0.0618 0.2579
Chlamydia trachomatis DNA gyrase subunit A 0.022 0.0786 0.0597
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.1412 0.5716 1
Schistosoma mansoni DNA topoisomerase II 0.0609 0.2395 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.0609 0.2395 0.4047
Trypanosoma cruzi DNA topoisomerase IA, putative 0.0179 0.0618 0.0755
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0079 0.0202 0.0842
Treponema pallidum DNA topoisomerase I (topA) 0.0179 0.0618 0.0425
Echinococcus multilocularis heat shock protein 0.0079 0.0202 0.0842
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0609 0.2395 1
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.022 0.0786 0.1079
Chlamydia trachomatis DNA gyrase subunit B 0.1645 0.6679 0.6611
Schistosoma mansoni endoplasmin 0.0079 0.0202 0.0842
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0609 0.2395 1
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0179 0.0618 0.2579
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.022 0.0786 0.0597
Trypanosoma cruzi DNA topoisomerase IA, putative 0.0179 0.0618 0.0755
Trypanosoma cruzi DNA topoisomerase II, putative 0.043 0.1653 0.2633
Schistosoma mansoni pyruvate dehydrogenase 0.0079 0.0202 0.0842
Plasmodium falciparum DNA gyrase subunit A 0.022 0.0786 0.0597
Schistosoma mansoni thyroid hormone receptor 0.0216 0.0772 0.3221
Chlamydia trachomatis DNA topoisomerase I 0.0179 0.0618 0.0425
Brugia malayi kinase, mitochondrial precursor 0.0079 0.0202 0.0842
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.2447 1 1
Trypanosoma cruzi DNA topoisomerase III, putative 0.0179 0.0618 0.0755
Echinococcus multilocularis DNA topoisomerase 3 beta 1 0.0179 0.0618 0.2579
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0803 0.3197 1
Mycobacterium ulcerans DNA topoisomerase I 0.0179 0.0618 0.0425
Onchocerca volvulus 0.0179 0.0618 0.2579
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0179 0.0618 0.2579
Loa Loa (eye worm) hypothetical protein 0.0367 0.1396 0.5828
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0187 0.0648 0.2704
Brugia malayi heat shock protein 90 0.0079 0.0202 0.0842
Loa Loa (eye worm) DNA topoisomerase III beta-1 0.0179 0.0618 0.2579
Echinococcus granulosus heat shock protein 90 0.0079 0.0202 0.0842
Leishmania major mitochondrial DNA topoisomerase II 0.1412 0.5716 1
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.0179 0.0618 0.1897
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.022 0.0786 0.0597
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0609 0.2395 1
Plasmodium falciparum DNA topoisomerase 2 0.0609 0.2395 0.2239
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.022 0.0786 0.0597
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0187 0.0648 0.2704
Schistosoma mansoni heat shock protein 0.0079 0.0202 0.0842
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.2447 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0369 0.1403 0.5857
Trypanosoma cruzi DNA topoisomerase III, putative 0.0179 0.0618 0.0755
Mycobacterium ulcerans DNA gyrase subunit A 0.022 0.0786 0.0597
Giardia lamblia DNA topoisomerase III 0.0179 0.0618 0.2228
Brugia malayi Nuclear hormone receptor-like 1 0.0369 0.1403 0.5857
Entamoeba histolytica DNA topoisomerase II, putative 0.0609 0.2395 1
Mycobacterium leprae Probable DNA topoisomerase I TopA (omega-protein) (relaxing enzyme) (untwisting enzyme) (swivelase) (type I DNA topoisomerase) ( 0.0179 0.0618 0.139
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0609 0.2395 1
Echinococcus granulosus leucine rich repeat serine:threonine protein 0.0253 0.0922 0.3849
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0609 0.2395 1
Echinococcus granulosus heat shock protein 0.0079 0.0202 0.0842
Loa Loa (eye worm) heat shock protein 90 0.0079 0.0202 0.0842
Brugia malayi Endoplasmin precursor 0.0079 0.0202 0.0842
Leishmania major DNA topoisomerase ii 0.043 0.1653 0.2633
Wolbachia endosymbiont of Brugia malayi topoisomerase IA, TopA 0.0179 0.0618 0.0425
Brugia malayi Protein kinase domain containing protein 0.0251 0.0915 0.382
Toxoplasma gondii DNA topoisomerase family protein 0.0179 0.0618 0.0768
Trypanosoma brucei DNA topoisomerase III, putative 0.0179 0.0618 0.0755
Schistosoma mansoni thyroid hormone receptor 0.0216 0.0772 0.3221
Leishmania major DNA topoisomerase 1A 0.0179 0.0618 0.0755
Leishmania major DNA topoisomerase III, putative 0.0179 0.0618 0.0755
Echinococcus multilocularis rho GTPase activating protein 20 0.0179 0.0618 0.2579
Trypanosoma cruzi DNA topoisomerase II, putative 0.043 0.1653 0.2633
Loa Loa (eye worm) hypothetical protein 0.0079 0.0202 0.0842
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0609 0.2395 1
Loa Loa (eye worm) TOPoisomerase family member 0.0609 0.2395 1
Leishmania major DNA topoisomerase III, putative 0.0179 0.0618 0.0755
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0105 0.031 0.0362
Brugia malayi DNA topoisomerase III beta-1 0.0179 0.0618 0.2579
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0079 0.0202 0.0842
Trypanosoma cruzi DNA topoisomerase III, putative 0.0179 0.0618 0.0755
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.1389 0.5621 1
Plasmodium falciparum DNA topoisomerase 3, putative 0.0179 0.0618 0.0425
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.043 0.1653 0.2633
Entamoeba histolytica DNA topoisomerase III, putative 0.0179 0.0618 0.1897

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 2.7 nM Mobilization of intracellular calcium in CHO cells transiently transfected with human Urotensin 2 receptor ChEMBL. 11960491
Emax (functional) = 101 % Compound was evaluated for percent of the maximum response induced by native human Urotensin 2 receptor ChEMBL. 11960491

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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